8,9-dichloro-6-(2-isoquinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole

C23H21Cl2N3O — CID 22396845

IUPAC8,9-dichloro-6-(2-isoquinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESClc1cc2c3c(n(CCOc4cccc5cnccc45)c2cc1Cl)CCNCC3
InChIInChI=1S/C23H21Cl2N3O/c24-19-12-18-17-5-7-26-9-6-21(17)28(22(18)13-20(19)25)10-11-29-23-3-1-2-15-14-27-8-4-16(15)23/h1-4,8,12-14,26H,5-7,9-11H2
InChIKeyYYFYFCPGPAXEGI-UHFFFAOYSA-N
MW426.35 g/mol
LogP5.26
Rot. Bonds4

About 8,9-dichloro-6-(2-isoquinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole

8,9-dichloro-6-(2-isoquinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (PubChem CID 22396845) has the molecular formula C23H21Cl2N3O and a molecular weight of 426.35 g/mol. Its IUPAC name is 8,9-dichloro-6-(2-isoquinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name8,9-dichloro-6-(2-isoquinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
PubChem CID22396845
Molecular FormulaC23H21Cl2N3O
Molecular Weight426.35 g/mol
Exact Mass425.11
IUPAC Name8,9-dichloro-6-(2-isoquinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESClc1cc2c3c(n(CCOc4cccc5cnccc45)c2cc1Cl)CCNCC3
InChIInChI=1S/C23H21Cl2N3O/c24-19-12-18-17-5-7-26-9-6-21(17)28(22(18)13-20(19)25)10-11-29-23-3-1-2-15-14-27-8-4-16(15)23/h1-4,8,12-14,26H,5-7,9-11H2
InChIKeyYYFYFCPGPAXEGI-UHFFFAOYSA-N
XLogP5.26
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8,9-dichloro-6-(2-isoquinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The IUPAC name of 8,9-dichloro-6-(2-isoquinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (CID 22396845) is 8,9-dichloro-6-(2-isoquinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for 8,9-dichloro-6-(2-isoquinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for 8,9-dichloro-6-(2-isoquinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is Clc1cc2c3c(n(CCOc4cccc5cnccc45)c2cc1Cl)CCNCC3.
What is the InChIKey of 8,9-dichloro-6-(2-isoquinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The InChIKey is YYFYFCPGPAXEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O/c24-19-12-18-17-5-7-26-9-6-21(17)28(22(18)13-20(19)25)10-11-29-23-3-1-2-15-14-27-8-4-16(15)23/h1-4,8,12-14,26H,5-7,9-11H2.
What are the key properties of 8,9-dichloro-6-(2-isoquinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
8,9-dichloro-6-(2-isoquinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole has a molecular weight of 426.35 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dichloro-6-(2-isoquinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 22396845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).